CAS RN: 1243344-64-0
3-(dimethylamino)-4-iodophenol
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1243344-64-0
- Purity/Analytical Methods: >99.0%
1243344-64-0 / 3-(dimethylamino)-4-iodophenol
Basic Information
CAS
1243344-64-0
Multi CAS
No
Molecular Formula
C8H10INO
Molecular Weight
263.080000
Exact Mass
262.980710
SMILES
CN(C)C1=C(C=CC(=C1)O)I
InChI
InChI=1S/C8H10INO/c1-10(2)8-5-6(11)3-4-7(8)9/h3-5,11H,1-2H3
InChIKey
VUYOYKYVVWZVMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.15
TPSA
23.47
LogP / Solubility
WLOGP
2.06
MLOGP
1.82
XLogP3
2.3
Consensus LogP
2.06
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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